Abstracts Book - IMRC 2018

• SC7-O008 Invited Talk
ADDING SOLIDS AND MOLECULES: METAL-ORGANIC
FRAMEWORKS AS HYBRID MATERIALS
Danny Vanpoucke 1
1 Hasselt University, Institute for Materials Research (IMO), Belgium.
Metal-Organic Frameworks (MOFs) are a versatile class of crystalline materials
showing great promise in a wide range of applications (e.g. gas sensing and
storage, luminescence, pressure sensors, catalysis, …). In addition, their very
structure puts them at several cross-sections: classical solids and molecules,
surfaces and bulk,… Furthermore, since they combine properties either intrinsic
to solids or molecules, these materials also provide ample opportunities to
investigate fundamental materials properties both physical and chemical
perspective. In short, they are a dream-come-true playground for the material
scientist.
However, the size of their crystalline unit cell and their complexity makes them
far trivial systems to study. Despite this last aspect, high quality first principles
calculations on these systems are nowadays feasible, albeit computationally
very demanding.
In this work, we investigate how the secondary building units (SBU’s) of MOFs
interact to give them their extraordinary tunability. Furthermore, we will show
how first principles computational results can be linked to experimental
observations, and how these lead to a deeper fundamental understanding of
the studied MOF. Our focus goes to three specific MOF topologies:
• The breathing MIL-47/53: Modifying breathing through electron spins and
electronic structure tuning through linker functionalisation. [1,2]
• The luminescent UiO-66: Linker functionalisation for luminescence. [3]
• The luminescent breathing COK-69: Luminescent metal-oxide nodes as
0D representations of the metal-oxide. [4]
References
[1] D. E. P. Vanpoucke, J. W. Jaeken, et al., Beilstein J. Nanotechnol. 5, 1738-1748
(2014).
[2] D. E. P. Vanpoucke, J. Phys. Chem. C 121, 8014-8022 (2017).